Information card for entry 2222571

Structure parameters

• Chemical name: Methyl 2-methyl-2<i>H</i>-1,2,3-triazole-4-carboxylate
• Formula: C5 H7 N3 O2
• Calculated formula: C5 H7 N3 O2
• SMILES: n1n(ncc1C(=O)OC)C
• Title of publication: Methyl 2-methyl-2<i>H</i>-1,2,3-triazole-4-carboxylate
• Authors of publication: Prabakaran, K.; Hathwar, Venkatesha R.; Maiyalagan, T.; Kirthana, M. V.; Khan, F. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1752
• a: 3.9482 ± 0.001 Å
• b: 7.9549 ± 0.0015 Å
• c: 21.655 ± 0.004 Å
• α: 90°
• β: 92.05 ± 0.02°
• γ: 90°
• Cell volume: 679.7 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes